Molecule card · MolClass #20591

2124

2124: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 20591
InChIKey: IYCWBOGOBBQXNV-SVEHJYQDSA-N
Canonical SMILES: COc1ccc(cc1)C(NS(=O)(=O)c3cnccc3(NC(CO)Cc2ccccc2))C(=O)N4CCC(CCF)CC4
Standard InChI: InChI=1S/C30H37FN4O5S/c1-40-26-9-7-24(8-10-26)29(30(37)35-17-13-22(11-15-31)14-18-35)34-41(38,39)28-20-32-16-12-27(28)33-25(21-36)19-23-5-3-2-4-6-23/h2-10,12,16,20,22,25,29,34,36H,11,13-15,17-19,21H2,1H3,(H,32,33)/t25-,29-/m0/s1
Stored Murcko scaffold: n1ccc(NCCc2ccccc2)c(SNC([CH]N3CCCCC3)c4ccccc4)c1

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

54#18576
57#18605
2052#20520
2085#20553
2089#20557
3802#22175
4134#22492

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 129.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 584.704 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.847; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 2124